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Abstract

By using non-equilibrium Green’s function method, we investigate the thermoelectric properties of molecular junctions based on acene-linked graphene nanoribbons. The effects of the length of the acene molecule, the contact position between the acene molecule and graphene nanoribbon electrode on the thermoelectric parameters are mainly considered in this work. It is found that the phonon contribution is dominant in the thermal conductance corresponding to the maximum of the thermoelectric figure of merit ( ZT _max). As the length of the acene molecule increases, the phonon thermal conductance decreases monotonically, and eventually becomes almost independent of the acene molecule’ length. When the acene molecules contact the middle (upper) part of the left (right) electrode of graphene nanoribbon, the corresponding ZT _maxis the highest. However, when the acene molecules contact the middle (middle) part of the left (right) electrode of graphene nanoribbons, the corresponding ZT _maxis the lowest. As the temperature increases, ZT _maxhas a monotonically increasing tendency, regardless of the contact position. With the increase of the length of the acene molecule, the chemical potential corresponding to ZT _maxbecomes closer to the intrinsic Fermi level. The above findings may provide the valuable reference for the future design of thermoelectric devices based on the acene molecular junctions.

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Authors and contacts

Corresponding author:Xie Zhong-Xiang,xiezxhu@163.com; Zhou Wu-Xing,wuxingzhou@hnu.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 12074115, 11874145, 11904161) and the Natural Science Foundation of Hunan Province, China (Grant Nos. 2021JJ30202, 2021JJ30203, 2022JJ30222).

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N	接触位置	$ {ZT}_{{\rm{m}}{\rm{a}}{\rm{x}}} $	G/mS	S/(mV·K^–1)	σ_p/(nW·K^–1)	σ_e/(nW·K^–1)	σ_p+σ_e/(nW·K^–1)
N= 3	(31)	0.34	0.012	–0.194	0.342	0.044	0.385
	(22)	0.09	0.037	0.065	0.264	0.246	0.510
	(21)	0.51	0.032	0.150	0.242	0.184	0.425
	(11)	0.16	0.046	0.085	0.336	0.293	0.630
N= 5	(31)	0.28	0.015	–0.155	0.314	0.076	0.390
	(22)	0.10	0.030	0.071	0.232	0.217	0.449
	(21)	0.32	0.010	0.174	0.231	0.052	0.283
	(11)	0.14	0.027	–0.092	0.311	0.171	0.483
N= 7	(31)	0.42	0.017	–0.178	0.305	0.080	0.385
	(22)	0.23	0.025	0.103	0.210	0.144	0.350
	(21)	0.44	0.012	0.183	0.221	0.053	0.274
	(11)	0.40	0.017	0.176	0.304	0.086	0.390
N= 9	(31)	0.41	0.023	0.149	0.301	0.069	0.370
	(22)	0.35	0.017	–0.141	0.205	0.086	0.291
	(21)	0.44	0.018	–0.155	0.217	0.076	0.293
	(11)	0.36	0.016	0.163	0.298	0.055	0.353

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Vol. 72, Issue 12 - 2023-06-20

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